MMsINC Database Search


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MMsINC code: MMs02032989

Type: Neutral
Formula: C₂₂H₃₀N₄O₄

SMILES:

O1CCN(CC1)CCNC(=O)C(=O)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C22H30N4O4/c1-3-25(4-2)20(27)16-26-15-18(17-7-5-6-8-19(17)26)21(28)22(29)23-9-10-24-11-13-30-14-12-24/h5-8,15H,3-4,9-14,16H2,1-2H3,(H,23,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.902 kcal/mol

Physical Properties
Molecular Weight: 414.506 g/mol	logS: -2.95664	SlogP: 1.4072	Reactive groups: 0

Topological Properties
Globularity: 0.0415028	Sterimol/B1: 2.40393	Sterimol/B2: 4.09277	Sterimol/B3: 5.86227
Sterimol/B4: 9.07081	Sterimol/L: 20.2628

Surface and Volume Properties
Accessible surface: 726.034	Positive charged surface: 524.082	Negative charged surface: 197.011	Volume: 408.875
Hydrophobic surface: 562.757	Hydrophilic surface: 163.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02032990
IFLAB-ZINC04271942